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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-24 13:23:41 +01:00

dress_zmq re-implemented

This commit is contained in:
Yann Garniron 2018-08-29 20:54:58 +02:00
parent d78f64732a
commit ad69f39f99
6 changed files with 506 additions and 819 deletions

View File

@ -233,7 +233,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, absolute_error, pt2
end do
end if
end do
print *, "TOTAL", sum(eI)
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
end subroutine

View File

@ -2,10 +2,10 @@ use bitmasks
subroutine alpha_callback(delta_ij_loc, i_generator, subset,iproc)
subroutine alpha_callback(delta_ij_loc, i_generator, subset, csubset, iproc)
use bitmasks
implicit none
integer, intent(in) :: i_generator, subset
integer, intent(in) :: i_generator, subset, csubset
double precision,intent(inout) :: delta_ij_loc(N_states,N_det,2)
integer, intent(in) :: iproc
@ -15,7 +15,7 @@ subroutine alpha_callback(delta_ij_loc, i_generator, subset,iproc)
do l=1,N_generators_bitmask
call generate_singles_and_doubles(delta_ij_loc, i_generator,l,subset,iproc)
call generate_singles_and_doubles(delta_ij_loc,i_generator,l,subset,csubset,iproc)
enddo
end subroutine
@ -34,7 +34,7 @@ BEGIN_PROVIDER [ integer, psi_from_sorted_gen, (N_det) ]
END_PROVIDER
subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index, subset, iproc)
subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index, subset, csubset, iproc)
use bitmasks
implicit none
BEGIN_DOC
@ -42,7 +42,7 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
END_DOC
double precision,intent(inout) :: delta_ij_loc(N_states,N_det,2)
integer, intent(in) :: i_generator, subset, bitmask_index
integer, intent(in) :: i_generator, subset, csubset, bitmask_index
integer, intent(in) :: iproc
@ -69,7 +69,6 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
allocate(abuf(N_det*6), labuf(N_det))
allocate(preinteresting_det(N_int,2,N_det))
PROVIDE fragment_count
monoAdo = .true.
@ -345,7 +344,7 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
end if
maskInd += 1
if(subset == 0 .or. mod(maskInd, fragment_count) == (subset-1)) then
if(mod(maskInd, csubset) == (subset-1)) then
call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
if(fullMatch) cycle

View File

@ -1,17 +1,182 @@
BEGIN_PROVIDER [ integer, fragment_first ]
BEGIN_PROVIDER [ integer, dress_stoch_istate ]
implicit none
fragment_first = first_det_of_teeth(1)
dress_stoch_istate = 1
END_PROVIDER
BEGIN_PROVIDER [ integer, pt2_N_teeth ]
&BEGIN_PROVIDER [ integer, pt2_minDetInFirstTeeth ]
&BEGIN_PROVIDER [ integer, pt2_n_tasks_max ]
&BEGIN_PROVIDER [ integer, pt2_F, (N_det_generators) ]
implicit none
pt2_F(:) = 1
pt2_F(:N_det_generators/100 + 1) = 1
pt2_n_tasks_max = N_det_generators/100 + 1
if(N_det_generators < 256) then
pt2_minDetInFirstTeeth = 1
pt2_N_teeth = 1
else
pt2_minDetInFirstTeeth = 5
pt2_N_teeth = 16
end if
END_PROVIDER
subroutine ZMQ_dress(E, dress, delta_out, delta_s2_out, relative_error, lndet)
BEGIN_PROVIDER [ integer, dress_N_cp_max ]
dress_N_cp_max = 100
END_PROVIDER
BEGIN_PROVIDER[ integer, dress_M_m, (dress_N_cp_max)]
implicit none
integer :: i
do i=1,dress_N_cp_max-1
dress_M_m(i) = N_det_generators * i / (dress_N_cp_max+1)
end do
dress_M_m(1) = 1
dress_M_m(dress_N_cp_max) = N_det_generators+1
END_PROVIDER
BEGIN_PROVIDER[ integer, pt2_J, (N_det_generators)]
&BEGIN_PROVIDER[ double precision, pt2_u, (N_det_generators)]
&BEGIN_PROVIDER[ integer, dress_R, (0:N_det_generators)]
&BEGIN_PROVIDER[ integer, dress_R1, (0:N_det_generators)]
&BEGIN_PROVIDER[ double precision, dress_M_mi, (dress_N_cp_max, N_det_generators+1)]
&BEGIN_PROVIDER [ integer, dress_P, (N_det_generators) ]
&BEGIN_PROVIDER [ integer, dress_T, (N_det_generators) ]
&BEGIN_PROVIDER [ integer, dress_N_cp ]
implicit none
integer :: N_c, N_j, U, t, i, m
double precision :: v
double precision, allocatable :: tilde_M(:)
logical, allocatable :: d(:)
integer, external :: dress_find_sample
allocate(d(N_det_generators), tilde_M(N_det_generators))
dress_M_mi = 0d0
tilde_M = 0d0
dress_R(:) = 0
dress_R1(:) = 0
N_c = 0
N_j = pt2_n_0(1)
d(:) = .false.
do i=1,N_j
d(i) = .true.
pt2_J(i) = i
end do
call random_seed(put=(/3211,64,6566,321,65,321,654,65,321,6321,654,65,321,621,654,65,321,65,654,65,321,65/))
call RANDOM_NUMBER(pt2_u)
call RANDOM_NUMBER(pt2_u)
U = 0
m = 1
do while(N_j < N_det_generators)
!ADD_COMB
N_c += 1
do t=0, pt2_N_teeth-1
v = pt2_u_0 + pt2_W_T * (dble(t) + pt2_u(N_c))
i = dress_find_sample(v, pt2_cW)
tilde_M(i) += 1d0
if(.not. d(i)) then
N_j += 1
pt2_J(N_j) = i
d(i) = .true.
end if
end do
!FILL_TOOTH
do while(U < N_det_generators)
U += 1
if(.not. d(U)) then
N_j += 1
pt2_J(N_j) = U
d(U) = .true.
exit;
end if
end do
if(N_c == dress_M_m(m)) then
dress_R1(m) = N_j
dress_R(N_j) = N_c
dress_M_mi(m, :N_det_generators) = tilde_M(:)
m += 1
end if
enddo
dress_N_cp = m-1
dress_R1(dress_N_cp) = N_j
!!!!!!!!!!!!!!
do m=1,dress_N_cp
do i=dress_R1(m-1)+1, dress_R1(m)
dress_P(pt2_J(i)) = m
end do
end do
do i=1, pt2_n_0(1)
dress_T(i) = 0
end do
do t=2,pt2_N_teeth+1
do i=pt2_n_0(t-1)+1, pt2_n_0(t)
dress_T(i) = t-1
end do
end do
!!!!!!!!!!!!!
END_PROVIDER
! BEGIN_PROVIDER [double precision, dress_e, (N_det_generators, dress_N_cp)]
!&BEGIN_PROVIDER [integer, dress_dot_t, (0:dress_N_cp)]
!&BEGIN_PROVIDER [integer, dress_dot_n_0, (0:dress_N_cp)]
! implicit none
! dress_e(:,:) = 1d0
! dress_dot_t(:) = 0
! dress_dot_n_0(:) = 0
!
! integer :: U, m, t, i
!
! U = pt2_n_0(1)+1
!
! do m=1,dress_N_cp
! do while(dress_M_mi(m, U) /= 0d0)
! U = U+1
! end do
! dress_dot_t(m) = pt2_N_teeth + 1
! dress_dot_n_0(m) = N_det_generators
!!
! do t = 2, pt2_N_teeth+1
! if(U <= pt2_n_0(t)) then
! dress_dot_t(m) = t-1
! dress_dot_n_0(m) = pt2_n_0(t-1)
! exit
! end if
! end do
! do t=dress_dot_t(m), pt2_N_teeth
! do i=pt2_n_0(t)+1, pt2_n_0(t+1)
! dress_e(i,m) = pt2_W_T * dress_M_mi(m,i) / pt2_w(i)
! end do
! end do
! end do
! do m=dress_N_cp, 2, -1
! dress_e(:,m) -= dress_e(:,m-1)
! end do
!END_PROVIDER
subroutine ZMQ_dress(E, dress, delta_out, delta_s2_out, relative_error)
use f77_zmq
implicit none
integer, intent(in) :: lndet
character(len=64000) :: task
character(len=3200) :: temp
integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
integer, external :: omp_get_thread_num
double precision, intent(in) :: E(N_states), relative_error
@ -24,12 +189,9 @@ subroutine ZMQ_dress(E, dress, delta_out, delta_s2_out, relative_error, lndet)
integer :: i, j, k, Ncp
double precision, external :: omp_get_wtime
double precision :: time
integer, external :: add_task_to_taskserver
double precision :: state_average_weight_save(N_states)
task(:) = CHAR(0)
temp(:) = CHAR(0)
allocate(delta(N_states,N_det), delta_s2(N_states, N_det))
state_average_weight_save(:) = state_average_weight(:)
do dress_stoch_istate=1,N_states
@ -39,7 +201,7 @@ subroutine ZMQ_dress(E, dress, delta_out, delta_s2_out, relative_error, lndet)
TOUCH state_average_weight
!provide psi_coef_generators
provide nproc fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral dress_weight psi_selectors
provide nproc mo_bielec_integrals_in_map mo_mono_elec_integral psi_selectors
!print *, dress_e0_denominator
print *, '========== ================= ================= ================='
@ -75,59 +237,15 @@ subroutine ZMQ_dress(E, dress, delta_out, delta_s2_out, relative_error, lndet)
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
integer :: ipos, sz
integer :: block(1), block_i, cur_tooth_reduce, ntas
logical :: flushme
block = 0
block_i = 0
cur_tooth_reduce = 0
ipos=1
ntas = 0
do i=1,N_dress_jobs+1
flushme = (i==N_dress_jobs+1 .or. block_i == size(block) .or. block_i >=cur_tooth_reduce )
if(.not. flushme) flushme = (tooth_reduce(dress_jobs(i)) == 0 .or. tooth_reduce(dress_jobs(i)) /= cur_tooth_reduce)
if(flushme .and. block_i > 0) then
if(block(1) > fragment_first) then
ntas += 1
write(temp, '(I9,1X,60(I9,1X))') 0, block(:block_i)
sz = len(trim(temp))+1
temp(sz:sz) = '|'
!write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') 0, dress_jobs(i)
write(task(ipos:ipos+sz), *) temp(:sz)
!ipos += 20
ipos += sz+1
if (ipos > 63000 .or. i==N_dress_jobs+1) then
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
stop 'Unable to add task to task server'
endif
ipos=1
endif
else
if(block_i /= 1) stop "reduced fragmented dets"
do j=1,fragment_count
ntas += 1
write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') j, block(1)
ipos += 20
if (ipos > 63000 .or. i==N_dress_jobs+1) then
ntas += 1
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
stop 'Unable to add task to task server'
endif
ipos=1
endif
end do
end if
block_i = 0
block = 0
end if
if(i /= N_dress_jobs+1) then
cur_tooth_reduce = tooth_reduce(dress_jobs(i))
block_i += 1
block(block_i) = dress_jobs(i)
end if
do i=1,N_det_generators
do j=1,pt2_F(i) !!!!!!!!!!!!
write(task(1:20),'(I9,1X,I9''|'')') j, pt2_J(i)
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:20))) == -1) then
stop 'Unable to add task to task server'
endif
end do
end do
if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
print *, irp_here, ': Failed in zmq_set_running'
@ -164,6 +282,54 @@ subroutine dress_slave_inproc(i)
call run_dress_slave(1,i,dress_e0_denominator)
end
BEGIN_PROVIDER [double precision, dress_e, (N_det_generators, dress_N_cp)]
&BEGIN_PROVIDER [integer, dress_dot_t, (0:dress_N_cp)]
&BEGIN_PROVIDER [integer, dress_dot_n_0, (0:dress_N_cp)]
&BEGIN_PROVIDER [integer, dress_dot_F, (dress_N_cp)]
implicit none
logical, allocatable :: d(:)
integer :: U, m, t, i
allocate(d(N_det_generators+1))
dress_e(:,:) = 1d0
dress_dot_t(:) = 0
dress_dot_n_0(:) = 0
dress_dot_F = 0
d(:) = .false.
U=0
do m=1,dress_N_cp
do i=dress_R1(m-1)+1,dress_R1(m)
dress_dot_F(m) += pt2_F(pt2_J(i))
d(pt2_J(i)) = .true.
end do
do while(d(U+1))
U += 1
end do
dress_dot_t(m) = pt2_N_teeth + 1
dress_dot_n_0(m) = N_det_generators
do t = 2, pt2_N_teeth+1
if(U < pt2_n_0(t)) then
dress_dot_t(m) = t-1
dress_dot_n_0(m) = pt2_n_0(t-1)
exit
end if
end do
do t=dress_dot_t(m), pt2_N_teeth
do i=pt2_n_0(t)+1, pt2_n_0(t+1)
dress_e(i,m) = pt2_W_T * dress_M_mi(m,i) / pt2_w(i)
end do
end do
end do
do m=dress_N_cp, 2, -1
dress_e(:,m) -= dress_e(:,m-1)
end do
END_PROVIDER
subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, dress, istate)
@ -181,147 +347,102 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
double precision, intent(out) :: delta(N_states, N_det)
double precision, intent(out) :: delta_s2(N_states, N_det)
double precision, allocatable :: delta_loc(:,:,:)
double precision, allocatable :: dress_detail(:,:)
double precision :: dress_mwen(N_states)
double precision, allocatable :: breve_delta_m(:,:,:), S(:), S2(:)
double precision, allocatable :: edI(:,:), edI_task(:,:)
integer, allocatable :: edI_index(:)
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
integer(ZMQ_PTR), external :: new_zmq_pull_socket
integer :: more
integer :: i, j, k, i_state, N
integer :: task_id, ind
double precision, save :: time0 = -1.d0
double precision :: time
integer :: i, c, j, k, f, t, m, p, m_task
integer :: task_id, n_tasks
double precision :: E0, error, x, v, time, time0
double precision :: avg, eqt
double precision, external :: omp_get_wtime
integer :: cur_cp, last_cp
integer :: delta_loc_cur, is, N_buf(3)
integer, allocatable :: int_buf(:), agreg_for_cp(:)
double precision, allocatable :: double_buf(:)
integer(bit_kind), allocatable :: det_buf(:,:,:)
integer, external :: zmq_delete_tasks
last_cp = 10000000
allocate(agreg_for_cp(N_cp))
agreg_for_cp = 0
allocate(int_buf(N_dress_int_buffer), double_buf(N_dress_double_buffer), det_buf(N_int,2,N_dress_det_buffer))
delta_loc_cur = 1
integer, allocatable :: dot_f(:)
integer, external :: zmq_delete_tasks, dress_find_sample
delta = 0d0
delta_s2 = 0d0
allocate(cp(N_states, N_det, N_cp, 2), dress_detail(N_states, N_det))
allocate(delta_loc(N_states, N_det, 2))
dress_detail = -1000d0
allocate(cp(N_states, N_det, dress_N_cp, 2), edI(N_states, N_det))
allocate(edI_task(N_states, N_det), edI_index(N_det))
allocate(breve_delta_m(N_states, N_det, 2))
allocate(dot_f(dress_N_cp))
allocate(S(pt2_N_teeth+1), S2(pt2_N_teeth+1))
edI = -100000d0
cp = 0d0
character*(512) :: task
dot_f(:) = dress_dot_F(:)
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
more = 1
if (time0 < 0.d0) then
call wall_time(time0)
endif
logical :: loop, floop
floop = .true.
loop = .true.
pullLoop : do while (loop)
call pull_dress_results(zmq_socket_pull, ind, cur_cp, delta_loc, int_buf, double_buf, det_buf, N_buf, task_id, dress_mwen)
!print *, cur_cp, ind
if(floop) then
call wall_time(time)
print *, "first_pull", time-time0
time0 = time
floop = .false.
end if
if(cur_cp == -1 .and. ind == N_det_generators) then
call wall_time(time)
end if
if(cur_cp == -1) then
call dress_pulled(ind, int_buf, double_buf, det_buf, N_buf)
if (zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,1,more) == -1) then
stop 'Unable to delete tasks'
endif
if(more == 0) loop = .false. !stop 'loop = .false.' !!!!!!!!!!!!!!!!
dress_detail(:, ind) = dress_mwen(:)
!print *, "DETAIL", ind, dress_mwen
else if(cur_cp > 0) then
if(ind == 0) cycle
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i)
do i=1,N_det
cp(:,i,cur_cp,1) += delta_loc(:,i,1)
m = 1
c = 0
S(:) = 0d0
S2(:) = 0d0
time0 = omp_get_wtime()
do while (m <= dress_N_cp)
if(dot_f(m) == 0) then
E0 = 0
do i=dress_dot_n_0(m),1,-1
E0 += edI(dress_stoch_istate, i)
end do
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i)
do i=1,N_det
cp(:,i,cur_cp,2) += delta_loc(:,i,2)
do while(c < dress_M_m(m))
c = c+1
x = 0d0
do p=pt2_N_teeth, 1, -1
v = pt2_u_0 + pt2_W_T * (pt2_u(c) + dble(p-1))
i = dress_find_sample(v, pt2_cW)
x += edI(dress_stoch_istate, i) * pt2_W_T / pt2_w(i)
S(p) += x
S2(p) += x**2
end do
end do
!$OMP END PARALLEL DO
agreg_for_cp(cur_cp) += ind
!print *, agreg_for_cp(cur_cp), ind, needed_by_cp(cur_cp), cur_cp
if(agreg_for_cp(cur_cp) > needed_by_cp(cur_cp)) then
stop "too much results..."
end if
if(agreg_for_cp(cur_cp) /= needed_by_cp(cur_cp)) cycle
call wall_time(time)
t = dress_dot_t(m)
avg = S(t) / dble(c)
eqt = (S2(t) / c) - (S(t)/c)**2
eqt = sqrt(eqt / dble(c-1))
error = eqt
time = omp_get_wtime()
print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', c, avg+E0+E(dress_stoch_istate), eqt, time-time0, ''
!end do
m += 1
else
task_id = 0
do
call pull_dress_results(zmq_socket_pull, m_task, f, edI_task, edI_index, breve_delta_m, task_id, n_tasks)
if(task_id == 0) exit
if (zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more) == -1) then
stop 'Unable to delete tasks'
endif
end do
do i=1,n_tasks
edI(:, edI_index(i)) = edI_task(:, i) !!!!!!!!!!!!!!! += !!!!!
end do
cp(:,:,m_task,1) += breve_delta_m(:,:,1)
cp(:,:,m_task,2) += breve_delta_m(:,:,2)
last_cp = cur_cp
double precision :: su, su2, eqt, avg, E0, val
integer, external :: zmq_abort
su = 0d0
su2 = 0d0
!$OMP PARALLEL DO DEFAULT(NONE) PRIVATE(i, val) SHARED(comb, dress_detail, &
!$OMP cur_cp,istate,cps_N) REDUCTION(+:su) REDUCTION(+:su2)
do i=1, int(cps_N(cur_cp))
call get_comb_val(comb(i), dress_detail, cur_cp, val, istate)
su += val
su2 += val*val
end do
!$OMP END PARALLEL DO
avg = su / cps_N(cur_cp)
eqt = dsqrt( ((su2 / cps_N(cur_cp)) - avg*avg) / cps_N(cur_cp) )
E0 = sum(dress_detail(istate, :first_det_of_teeth(cp_first_tooth(cur_cp))-1))
if(cp_first_tooth(cur_cp) <= comb_teeth) then
E0 = E0 + dress_detail(istate, first_det_of_teeth(cp_first_tooth(cur_cp))) * (1d0-fractage(cp_first_tooth(cur_cp)))
end if
!print '(I2X, F16.7, 2X, G16.3, 2X, F16.4, A20)', avg+E(istate)+E0, eqt, time-time0, ''
print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', cps_N(cur_cp), avg+E0+E(istate), eqt, time-time0, ''
if ((dabs(eqt) < relative_error .and. cps_N(cur_cp) >= 30)) then
! Termination
print *, "TERMINATE"
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
call sleep(1)
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
print *, irp_here, ': Error in sending abort signal (2)'
endif
endif
endif
dot_f(m_task) -= f
end if
end do pullLoop
end do
delta(:,:) = cp(:,:,last_cp,1)
delta_s2(:,:) = cp(:,:,last_cp,2)
delta(:,:) = cp(:,:,m-1,1)
delta_s2(:,:) = cp(:,:,m-1,2)
dress(istate) = E(istate)+E0+avg
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
end subroutine
integer function dress_find(v, w, sze, imin, imax)
integer function dress_find_sample(v, w)
implicit none
integer, intent(in) :: sze, imin, imax
double precision, intent(in) :: v, w(sze)
double precision, intent(in) :: v, w(0:N_det_generators)
integer :: i,l,h
integer, parameter :: block=64
l = imin
h = imax-1
l = 0
h = N_det_generators
do while(h-l >= block)
i = ishft(h+l,-1)
@ -332,401 +453,73 @@ integer function dress_find(v, w, sze, imin, imax)
end if
end do
!DIR$ LOOP COUNT (64)
do dress_find=l,h
if(w(dress_find) >= v) then
do dress_find_sample=l,h
if(w(dress_find_sample) >= v) then
exit
end if
end do
end function
BEGIN_PROVIDER [ integer, gen_per_cp ]
&BEGIN_PROVIDER [ integer, comb_teeth ]
&BEGIN_PROVIDER [ integer, N_cps_max ]
BEGIN_PROVIDER [ double precision, pt2_w, (N_det_generators) ]
&BEGIN_PROVIDER [ double precision, pt2_cW, (0:N_det_generators) ]
&BEGIN_PROVIDER [ double precision, pt2_W_T ]
&BEGIN_PROVIDER [ double precision, pt2_u_0 ]
&BEGIN_PROVIDER [ integer, pt2_n_0, (pt2_N_teeth+1) ]
implicit none
BEGIN_DOC
! N_cps_max : max number of checkpoints
!
! gen_per_cp : number of generators per checkpoint
END_DOC
comb_teeth = 64
N_cps_max = 16
gen_per_cp = (N_det_generators / N_cps_max) + 1
END_PROVIDER
integer :: i, t
double precision, allocatable :: tilde_w(:), tilde_cW(:)
double precision :: r, tooth_width
integer, external :: dress_find_sample
BEGIN_PROVIDER [ integer, N_cp ]
&BEGIN_PROVIDER [ double precision, cps_N, (N_cps_max) ]
&BEGIN_PROVIDER [ integer, cp_first_tooth, (N_cps_max) ]
&BEGIN_PROVIDER [ integer, done_cp_at, (N_det_generators) ]
&BEGIN_PROVIDER [ integer, done_cp_at_det, (N_det_generators) ]
&BEGIN_PROVIDER [ integer, needed_by_cp, (0:N_cps_max) ]
&BEGIN_PROVIDER [ double precision, cps, (N_det_generators, N_cps_max) ]
&BEGIN_PROVIDER [ integer, N_dress_jobs ]
&BEGIN_PROVIDER [ integer, dress_jobs, (N_det_generators) ]
&BEGIN_PROVIDER [ double precision, comb, (N_det_generators) ]
&BEGIN_PROVIDER [ integer, tooth_reduce, (N_det_generators) ]
implicit none
logical, allocatable :: computed(:), comp_filler(:)
integer :: i, j, last_full, dets(comb_teeth)
allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators))
integer :: k, l, cur_cp, under_det(comb_teeth+1)
integer :: cp_limit(N_cps_max)
integer, allocatable :: iorder(:), first_cp(:)
integer, allocatable :: filler(:)
integer :: nfiller, lfiller, cfiller
logical :: fracted
integer :: first_suspect
provide psi_coef_generators
first_suspect = 1
allocate(filler(n_det_generators))
allocate(iorder(N_det_generators), first_cp(N_cps_max+1))
allocate(computed(N_det_generators))
allocate(comp_filler(N_det_generators))
first_cp = 1
cps = 0d0
cur_cp = 1
done_cp_at = 0
done_cp_at_det = 0
needed_by_cp = 0
comp_filler = .false.
computed = .false.
cps_N = 1d0
tooth_reduce = 0
tilde_cW(0) = 0d0
integer :: fragsize
fragsize = N_det_generators / ((N_cps_max-1+1)*(N_cps_max-1+2)/2)
do i=1,N_cps_max
cp_limit(i) = fragsize * i * (i+1) / 2
end do
cp_limit(N_cps_max) = N_det*2
N_dress_jobs = first_det_of_comb - 1
do i=1, N_dress_jobs
dress_jobs(i) = i
computed(i) = .true.
end do
l=first_det_of_comb
call random_seed(put=(/321,654,65,321,65,321,654,65,321,6321,654,65,321,621,654,65,321,65,654,65,321,65/))
call RANDOM_NUMBER(comb)
lfiller = 1
nfiller = 1
do i=1,N_det_generators
!print *, i, N_dress_jobs
comb(i) = comb(i) * comb_step
!DIR$ FORCEINLINE
call add_comb(comb(i), computed, cps(1, cur_cp), N_dress_jobs, dress_jobs)
!if(N_dress_jobs / gen_per_cp > (cur_cp-1) .or. N_dress_jobs == N_det_generators) then
if(N_dress_jobs > cp_limit(cur_cp) .or. N_dress_jobs == N_det_generators) then
first_cp(cur_cp+1) = N_dress_jobs
done_cp_at(N_dress_jobs) = cur_cp
cps_N(cur_cp) = dfloat(i)
if(N_dress_jobs /= N_det_generators) then
cps(:, cur_cp+1) = cps(:, cur_cp)
cur_cp += 1
end if
if (N_dress_jobs == N_det_generators) then
exit
end if
end if
!!!!!!!!!!!!!!!!!!!!!!!!
if(.TRUE.) then
do l=first_suspect,N_det_generators
if((.not. computed(l))) then
N_dress_jobs+=1
dress_jobs(N_dress_jobs) = l
computed(l) = .true.
first_suspect = l
exit
end if
end do
if (N_dress_jobs == N_det_generators) exit
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
ELSE
!!!!!!!!!!!!!!!!!!!!!!!!!!!!
do l=first_suspect,N_det_generators
if((.not. computed(l)) .and. (.not. comp_filler(l))) exit
end do
first_suspect = l
if(l > N_det_generators) cycle
cfiller = tooth_of_det(l)-1
if(cfiller > lfiller) then
do j=1,nfiller-1
if(.not. computed(filler(j))) then
k=N_dress_jobs+1
dress_jobs(k) = filler(j)
N_dress_jobs = k
end if
computed(filler(j)) = .true.
end do
nfiller = 2
filler(1) = l
lfiller = cfiller
else
filler(nfiller) = l
nfiller += 1
end if
comp_filler(l) = .True.
end if
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
tilde_w(i) = psi_coef_generators(i,dress_stoch_istate)**2
tilde_cW(i) = tilde_cW(i-1) + tilde_w(i)
enddo
do j=1,nfiller-1
if(.not. computed(filler(j)))then
k=N_dress_jobs+1
dress_jobs(k) = filler(j)
N_dress_jobs = k
end if
computed(filler(j)) = .true.
end do
N_cp = cur_cp
if(N_dress_jobs /= N_det_generators .or. N_cp > N_cps_max) then
print *, N_dress_jobs, N_det_generators, N_cp, N_cps_max
stop "error in jobs creation"
end if
cur_cp = 0
do i=1,N_dress_jobs
if(done_cp_at(i) /= 0) cur_cp = done_cp_at(i)
done_cp_at(i) = cur_cp
done_cp_at_det(dress_jobs(i)) = cur_cp
needed_by_cp(cur_cp) += 1
end do
under_det = 0
cp_first_tooth = 0
do i=1,N_dress_jobs
do j=comb_teeth+1,1,-1
if(dress_jobs(i) <= first_det_of_teeth(j)) then
under_det(j) = under_det(j) + 1
if(under_det(j) == first_det_of_teeth(j))then
do l=done_cp_at(i)+1, N_cp
cps(:first_det_of_teeth(j)-1, l) = 0d0
cp_first_tooth(l) = j
end do
cps(first_det_of_teeth(j), done_cp_at(i)+1) = &
cps(first_det_of_teeth(j), done_cp_at(i)+1) * fractage(j)
end if
else
exit
end if
end do
end do
cp_first_tooth(N_cp) = comb_teeth+1
do i=1,N_det_generators
do j=N_cp,2,-1
cps(i,j) -= cps(i,j-1)
end do
end do
iorder = -1
cps(:, N_cp) = 0d0
iloop : do i=fragment_first+1,N_det_generators
k = tooth_of_det(i)
if(k == 0) cycle
if (i == first_det_of_teeth(k)) cycle
do j=1,N_cp
if(cps(i, j) /= 0d0) cycle iloop
end do
tooth_reduce(i) = k
end do iloop
do i=1,N_det_generators
if(tooth_reduce(dress_jobs(i)) == 0) dress_jobs(i) = dress_jobs(i)+N_det*2
end do
do i=1,N_cp-1
call isort(dress_jobs(first_cp(i)+1),iorder,first_cp(i+1)-first_cp(i)-1)
end do
do i=1,N_det_generators
if(dress_jobs(i) > N_det) dress_jobs(i) = dress_jobs(i) - N_det*2
end do
END_PROVIDER
subroutine get_comb_val(stato, detail, cur_cp, val, istate)
implicit none
integer, intent(in) :: cur_cp, istate
integer :: first
double precision, intent(in) :: stato, detail(N_states, N_det_generators)
double precision, intent(out) :: val
double precision :: curs
integer :: j, k
integer, external :: dress_find
curs = 1d0 - stato
val = 0d0
first = cp_first_tooth(cur_cp)
do j = comb_teeth, first, -1
!DIR$ FORCEINLINE
k = dress_find(curs, dress_cweight,size(dress_cweight), first_det_of_teeth(j), first_det_of_teeth(j+1))
if(k == first_det_of_teeth(first)) then
val += detail(istate, k) * dress_weight_inv(k) * comb_step * fractage(first)
else
val += detail(istate, k) * dress_weight_inv(k) * comb_step
end if
curs -= comb_step
end do
end subroutine
subroutine get_comb(stato, dets)
implicit none
double precision, intent(in) :: stato
integer, intent(out) :: dets(comb_teeth)
double precision :: curs
integer :: j
integer, external :: dress_find
curs = 1d0 - stato
do j = comb_teeth, 1, -1
!DIR$ FORCEINLINE
dets(j) = dress_find(curs, dress_cweight,size(dress_cweight), first_det_of_teeth(j), first_det_of_teeth(j+1))
curs -= comb_step
end do
end subroutine
subroutine add_comb(com, computed, cp, N, tbc)
implicit none
double precision, intent(in) :: com
integer, intent(inout) :: N
double precision, intent(inout) :: cp(N_det)
logical, intent(inout) :: computed(N_det_generators)
integer, intent(inout) :: tbc(N_det_generators)
integer :: i, k, l, dets(comb_teeth)
!DIR$ FORCEINLINE
call get_comb(com, dets)
k=N+1
do i = 1, comb_teeth
l = dets(i)
cp(l) += 1d0
if(.not.(computed(l))) then
tbc(k) = l
k = k+1
computed(l) = .true.
end if
end do
N = k-1
end subroutine
BEGIN_PROVIDER [ integer, dress_stoch_istate ]
implicit none
dress_stoch_istate = 1
END_PROVIDER
BEGIN_PROVIDER [ double precision, dress_weight, (N_det_generators) ]
&BEGIN_PROVIDER [ double precision, dress_weight_inv, (N_det_generators) ]
&BEGIN_PROVIDER [ double precision, dress_cweight, (N_det_generators) ]
&BEGIN_PROVIDER [ double precision, dress_cweight_cache, (N_det_generators) ]
&BEGIN_PROVIDER [ double precision, fractage, (comb_teeth) ]
&BEGIN_PROVIDER [ double precision, comb_step ]
&BEGIN_PROVIDER [ integer, first_det_of_teeth, (comb_teeth+1) ]
&BEGIN_PROVIDER [ integer, first_det_of_comb ]
&BEGIN_PROVIDER [ integer, tooth_of_det, (N_det_generators) ]
implicit none
integer :: i
double precision :: norm_left, stato
integer, external :: dress_find
dress_weight(1) = psi_coef_generators(1,dress_stoch_istate)**2
dress_cweight(1) = psi_coef_generators(1,dress_stoch_istate)**2
do i=1,N_det_generators
dress_weight(i) = psi_coef_generators(i,dress_stoch_istate)**2
enddo
! Important to loop backwards for numerical precision
dress_cweight(N_det_generators) = dress_weight(N_det_generators)
do i=N_det_generators-1,1,-1
dress_cweight(i) = dress_weight(i) + dress_cweight(i+1)
end do
do i=1,N_det_generators
dress_weight(i) = dress_weight(i) / dress_cweight(1)
dress_cweight(i) = dress_cweight(i) / dress_cweight(1)
enddo
do i=1,N_det_generators-1
dress_cweight(i) = 1.d0 - dress_cweight(i+1)
end do
dress_cweight(N_det_generators) = 1.d0
norm_left = 1d0
comb_step = 1d0/dfloat(comb_teeth)
!print *, "comb_step", comb_step
first_det_of_comb = 1
do i=1,N_det_generators ! min(100,N_det_generators)
first_det_of_comb = i
if(dress_weight(i)/norm_left < comb_step) then
pt2_n_0(1) = 0
do
pt2_u_0 = tilde_cW(pt2_n_0(1))
r = tilde_cW(pt2_n_0(1) + pt2_minDetInFirstTeeth)
pt2_W_T = (1d0 - pt2_u_0) / dble(pt2_N_teeth)
if(pt2_W_T >= r - pt2_u_0) then
exit
end if
norm_left -= dress_weight(i)
pt2_n_0(1) += 1
if(N_det_generators - pt2_n_0(1) < pt2_minDetInFirstTeeth * pt2_N_teeth) then
stop "teeth building failed"
end if
end do
first_det_of_comb = max(2,first_det_of_comb)
call write_int(6, first_det_of_comb-1, 'Size of deterministic set')
comb_step = (1d0 - dress_cweight(first_det_of_comb-1)) * comb_step
stato = 1d0 - comb_step
iloc = N_det_generators
do i=comb_teeth, 1, -1
integer :: iloc
iloc = dress_find(stato, dress_cweight, N_det_generators, 1, iloc)
first_det_of_teeth(i) = iloc
fractage(i) = (dress_cweight(iloc) - stato) / dress_weight(iloc)
stato -= comb_step
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
do t=2, pt2_N_teeth
r = pt2_u_0 + pt2_W_T * dble(t-1)
pt2_n_0(t) = dress_find_sample(r, tilde_cW)
end do
pt2_n_0(pt2_N_teeth+1) = N_det_generators
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
pt2_w(:pt2_n_0(1)) = tilde_w(:pt2_n_0(1))
do t=1, pt2_N_teeth
tooth_width = tilde_cW(pt2_n_0(t+1)) - tilde_cW(pt2_n_0(t))
do i=pt2_n_0(t)+1, pt2_n_0(t+1)
pt2_w(i) = tilde_w(i) * pt2_W_T / tooth_width
end do
end do
first_det_of_teeth(comb_teeth+1) = N_det_generators + 1
first_det_of_teeth(1) = first_det_of_comb
if(first_det_of_teeth(1) /= first_det_of_comb) then
print *, 'Error in ', irp_here
stop "comb provider"
endif
pt2_cW(0) = 0d0
do i=1,N_det_generators
dress_weight_inv(i) = 1.d0/dress_weight(i)
enddo
tooth_of_det(:first_det_of_teeth(1)-1) = 0
do i=1,comb_teeth
tooth_of_det(first_det_of_teeth(i):first_det_of_teeth(i+1)-1) = i
pt2_cW(i) = pt2_cW(i-1) + pt2_w(i)
end do
pt2_n_0(pt2_N_teeth+1) = N_det_generators
END_PROVIDER

View File

@ -1,13 +1,5 @@
use bitmasks
BEGIN_PROVIDER [ integer, fragment_count ]
implicit none
BEGIN_DOC
! Number of fragments for the deterministic part
END_DOC
fragment_count = 1
END_PROVIDER
subroutine run_dress_slave(thread,iproce,energy)
use f77_zmq
@ -18,7 +10,7 @@ subroutine run_dress_slave(thread,iproce,energy)
integer, intent(in) :: thread, iproce
integer :: rc, i, subset, i_generator
integer :: worker_id, task_id, ctask, ltask
integer :: worker_id, ctask, ltask
character*(5120) :: task
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
@ -26,69 +18,60 @@ subroutine run_dress_slave(thread,iproce,energy)
integer(ZMQ_PTR), external :: new_zmq_push_socket
integer(ZMQ_PTR) :: zmq_socket_push
logical :: done
double precision,allocatable :: dress_detail(:)
integer :: ind
double precision,allocatable :: delta_ij_loc(:,:,:)
integer :: h,p,n,i_state
logical :: ok
integer, allocatable :: int_buf(:)
double precision, allocatable :: double_buf(:)
integer(bit_kind), allocatable :: det_buf(:,:,:)
integer :: N_buf(3)
logical :: last
double precision,allocatable :: breve_delta_m(:,:,:)
integer :: i_state,m,l,t,p,sum_f
!integer, external :: omp_get_thread_num
double precision, allocatable :: delta_det(:,:,:,:), cp(:,:,:,:)
integer :: toothMwen
logical :: fracted
double precision, allocatable :: delta_det(:,:,:,:), cp(:,:,:,:), edI(:)
double precision, allocatable :: edI_task(:)
integer, allocatable :: edI_index(:), edI_taskID(:)
integer :: n_tasks
integer :: iproc
integer, allocatable :: f(:)
integer :: cp_sent, cp_done
integer :: cp_max(Nproc)
integer :: will_send, task_id
integer(kind=OMP_LOCK_KIND) :: lck_det(0:pt2_N_teeth+1)
integer(kind=OMP_LOCK_KIND) :: lck_sto(0:dress_N_cp+1), sending
double precision :: fac
if(iproce /= 0) stop "RUN DRESS SLAVE is OMP"
allocate(delta_det(N_states, N_det, 0:comb_teeth+1, 2))
allocate(cp(N_states, N_det, N_cp, 2))
allocate(delta_det(N_states, N_det, 0:pt2_N_teeth+1, 2))
allocate(cp(N_states, N_det, dress_N_cp, 2))
allocate(edI(N_det_generators), f(N_det_generators))
allocate(edI_index(N_det_generators), edI_task(N_det_generators))
edI = 0d0
f = 0
delta_det = 0d9
cp = 0d0
task(:) = CHAR(0)
integer :: iproc, cur_cp, done_for(0:N_cp)
integer, allocatable :: tasks(:)
integer :: lastCp(Nproc)
integer :: lastSent, lastSendable
logical :: send
integer(kind=OMP_LOCK_KIND) :: lck_det(0:comb_teeth+1)
integer(kind=OMP_LOCK_KIND) :: lck_sto(0:N_cp+1)
do i=0,N_cp+1
call omp_init_lock(sending)
do i=0,dress_N_cp+1
call omp_init_lock(lck_sto(i))
end do
do i=0,comb_teeth+1
do i=0,pt2_N_teeth+1
call omp_init_lock(lck_det(i))
end do
lastCp = 0
lastSent = 0
send = .false.
done_for = 0
cp_done = 0
cp_sent = 0
will_send = 0
double precision :: hij, sij
double precision :: hij, sij, tmp
!call i_h_j_s2(psi_det(1,1,1),psi_det(1,1,2),N_int,hij, sij)
hij = E0_denominator(1) !PROVIDE BEFORE OMP PARALLEL
!$OMP PARALLEL DEFAULT(SHARED) &
!$OMP PRIVATE(int_buf, double_buf, det_buf, delta_ij_loc, task, task_id) &
!$OMP PRIVATE(lastSendable, toothMwen, fracted, fac) &
!$OMP PRIVATE(i, cur_cp, send, i_generator, subset, iproc, N_buf) &
!$OMP PRIVATE(breve_delta_m, task, task_id) &
!$OMP PRIVATE(fac,m) &
!$OMP PRIVATE(i, will_send, i_generator, subset, iproc) &
!$OMP PRIVATE(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
@ -102,92 +85,101 @@ subroutine run_dress_slave(thread,iproce,energy)
iproc = omp_get_thread_num()+1
allocate(int_buf(N_dress_int_buffer))
allocate(double_buf(N_dress_double_buffer))
allocate(det_buf(N_int, 2, N_dress_det_buffer))
allocate(delta_ij_loc(N_states,N_det,2))
do
allocate(breve_delta_m(N_states,N_det,2))
do while(m /= dress_N_cp+1)
call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task)
task = task//" 0"
if(task_id == 0) exit
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
if(task_id /= 0) then
read (task,*) subset, i_generator
!$OMP ATOMIC
done_for(done_cp_at_det(i_generator)) += 1
! print *, "IGEN", i_generator, done_cp_at_det(i_generator)
delta_ij_loc(:,:,:) = 0d0
call generator_start(i_generator, iproc)
call alpha_callback(delta_ij_loc, i_generator, subset, iproc)
call generator_done(i_generator, int_buf, double_buf, det_buf, N_buf, iproc)
do i=1,N_cp
fac = cps(i_generator, i) * dress_weight_inv(i_generator) * comb_step
if(fac == 0d0) cycle
call omp_set_lock(lck_sto(i))
cp(:,:,i,1) += (delta_ij_loc(:,:,1) * fac)
cp(:,:,i,2) += (delta_ij_loc(:,:,2) * fac)
call omp_unset_lock(lck_sto(i))
end do
toothMwen = tooth_of_det(i_generator)
fracted = (toothMwen /= 0)
if(fracted) fracted = (i_generator == first_det_of_teeth(toothMwen))
if(fracted) then
call omp_set_lock(lck_det(toothMwen))
call omp_set_lock(lck_det(toothMwen-1))
delta_det(:,:,toothMwen-1, 1) += delta_ij_loc(:,:,1) * (1d0-fractage(toothMwen))
delta_det(:,:,toothMwen-1, 2) += delta_ij_loc(:,:,2) * (1d0-fractage(toothMwen))
delta_det(:,:,toothMwen , 1) += delta_ij_loc(:,:,1) * (fractage(toothMwen))
delta_det(:,:,toothMwen , 2) += delta_ij_loc(:,:,2) * (fractage(toothMwen))
call omp_unset_lock(lck_det(toothMwen))
call omp_unset_lock(lck_det(toothMwen-1))
else
call omp_set_lock(lck_det(toothMwen))
delta_det(:,:,toothMwen , 1) += delta_ij_loc(:,:,1)
delta_det(:,:,toothMwen , 2) += delta_ij_loc(:,:,2)
call omp_unset_lock(lck_det(toothMwen))
end if
call push_dress_results(zmq_socket_push, i_generator, -1, delta_ij_loc, int_buf, double_buf, det_buf, N_buf, task_id)
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id)
lastCp(iproc) = done_cp_at_det(i_generator)
m = dress_P(i_generator)
else
m = dress_N_cp + 1
end if
will_send = 0
!$OMP CRITICAL
send = .false.
lastSendable = N_cp*2
do i=1,Nproc
lastSendable = min(lastCp(i), lastSendable)
end do
lastSendable -= 1
if(lastSendable > lastSent .or. (lastSendable == N_cp-1 .and. lastSent /= N_cp-1)) then
lastSent = lastSendable
cur_cp = lastSent
send = .true.
cp_max(iproc) = m
cp_done = minval(cp_max)-1
if(cp_done > cp_sent) then
will_send = cp_sent + 1
cp_sent = will_send
end if
!$OMP END CRITICAL
if(send) then
N_buf = (/0,1,0/)
delta_ij_loc = 0d0
if(cur_cp < 1) stop "cur_cp < 1"
do i=1,cur_cp
delta_ij_loc(:,:,1) += cp(:,:,i,1)
delta_ij_loc(:,:,2) += cp(:,:,i,2)
if(will_send /= 0) then
breve_delta_m = 0d0
do l=1, will_send
breve_delta_m(:,:,1) += cp(:,:,l,1)
breve_delta_m(:,:,2) += cp(:,:,l,2)
end do
delta_ij_loc(:,:,:) = delta_ij_loc(:,:,:) / cps_N(cur_cp)
do i=cp_first_tooth(cur_cp)-1,0,-1
delta_ij_loc(:,:,1) = delta_ij_loc(:,:,1) +delta_det(:,:,i,1)
delta_ij_loc(:,:,2) = delta_ij_loc(:,:,2) +delta_det(:,:,i,2)
breve_delta_m(:,:,:) = breve_delta_m(:,:,:) / dress_M_m(will_send) !/ cps_N(cur_cp)
do t=dress_dot_t(will_send)-1,0,-1
breve_delta_m(:,:,1) = breve_delta_m(:,:,1) + delta_det(:,:,t,1)
breve_delta_m(:,:,2) = breve_delta_m(:,:,2) + delta_det(:,:,t,2)
end do
call push_dress_results(zmq_socket_push, done_for(cur_cp), cur_cp, delta_ij_loc, int_buf, double_buf, det_buf, N_buf, -1)
call omp_set_lock(sending)
n_tasks = 0
sum_f = 0
do i=1,N_det_generators
if(dress_P(i) == will_send .and. f(i) /= 0) then
n_tasks += 1
edI_task(n_tasks) = edI(i)
edI_index(n_tasks) = i
sum_f += f(i)
end if
end do
!!!!call pull_dress_results(zmq_socket_pull, m_task, f, edI_task, edI_index, breve_delta_m, task_id, n_tasks)
call push_dress_results(zmq_socket_push, will_send, sum_f, edI_task, edI_index, breve_delta_m, 0, n_tasks)
call omp_unset_lock(sending)
end if
if(m /= dress_N_cp+1) then
!UPDATE i_generator
if(task_id == 0) exit
breve_delta_m(:,:,:) = 0d0
call generator_start(i_generator, iproc)
call alpha_callback(breve_delta_m, i_generator, subset, pt2_F(i_generator)*0 + 1, iproc)
t = dress_T(i_generator)
call omp_set_lock(lck_det(t))
delta_det(:,:,t, 1) += breve_delta_m(:,:,1)
delta_det(:,:,t, 2) += breve_delta_m(:,:,2)
call omp_unset_lock(lck_det(t))
do p=1,dress_N_cp ! m, dress_N_cp
if(dress_e(i_generator, p) /= 0) then
fac = dress_e(i_generator, p) * pt2_W_T / pt2_w(i_generator)
call omp_set_lock(lck_sto(p))
cp(:,:,p,1) += breve_delta_m(:,:,1) * fac
cp(:,:,p,2) += breve_delta_m(:,:,2) * fac
call omp_unset_lock(lck_sto(p))
end if
end do
tmp = 0d0
do i=1,N_det
tmp += psi_coef(i, dress_stoch_istate)*breve_delta_m(dress_stoch_istate, i, 1)
end do
!$OMP ATOMIC
edI(i_generator) += tmp! dot_product(psi_det_coef(:, dress_stoch_istate), breve_delta_m(dress_stoch_istate, :, 1))
!$OMP ATOMIC
f(i_generator) += 1
!push bidon
call push_dress_results(zmq_socket_push, 0, 0, edI_task, edI_index, breve_delta_m, task_id, 1)
end if
end do
call disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id)
@ -195,180 +187,84 @@ subroutine run_dress_slave(thread,iproce,energy)
call end_zmq_push_socket(zmq_socket_push,thread)
!$OMP END PARALLEL
do i=0,N_cp+1
do i=0,dress_N_cp+1
call omp_destroy_lock(lck_sto(i))
end do
do i=0,comb_teeth+1
do i=0,pt2_N_teeth+1
call omp_destroy_lock(lck_det(i))
end do
end subroutine
subroutine push_dress_results(zmq_socket_push, ind, cur_cp, delta_loc, int_buf, double_buf, det_buf, N_bufi, task_id)
subroutine push_dress_results(zmq_socket_push, m_task, f, edI_task, edI_index, breve_delta_m, task_id, n_tasks)
use f77_zmq
implicit none
integer, parameter :: sendt = 4
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
double precision, intent(inout) :: delta_loc(N_states, N_det, 2)
real(kind=4), allocatable :: delta_loc4(:,:,:)
double precision, intent(in) :: double_buf(*)
integer, intent(in) :: int_buf(*)
integer(bit_kind), intent(in) :: det_buf(N_int, 2, *)
integer, intent(in) :: N_bufi(3)
integer :: N_buf(3)
integer, intent(in) :: ind, cur_cp, task_id
integer :: rc, i, j, k, l
double precision :: contrib(N_states)
real(sendt), allocatable :: r4buf(:,:,:)
rc = f77_zmq_send( zmq_socket_push, ind, 4, ZMQ_SNDMORE)
if(rc /= 4) stop "push"
rc = f77_zmq_send( zmq_socket_push, cur_cp, 4, ZMQ_SNDMORE)
if(rc /= 4) stop "push"
if(cur_cp /= -1) then
allocate(r4buf(N_states, N_det, 2))
do i=1,2
do j=1,N_det
do k=1,N_states
r4buf(k,j,i) = real(delta_loc(k,j,i), sendt)
end do
end do
end do
rc = f77_zmq_send( zmq_socket_push, r4buf(1,1,1), sendt*N_states*N_det, ZMQ_SNDMORE)
if(rc /= sendt*N_states*N_det) stop "push"
rc = f77_zmq_send( zmq_socket_push, r4buf(1,1,2), sendt*N_states*N_det, ZMQ_SNDMORE)
if(rc /= sendt*N_states*N_det) stop "push"
else
contrib = 0d0
do i=1,N_det
contrib(:) += delta_loc(:,i, 1) * psi_coef(i, :)
end do
rc = f77_zmq_send( zmq_socket_push, contrib, 8*N_states, ZMQ_SNDMORE)
if(rc /= 8*N_states) stop "push"
integer, intent(in) :: m_task, f, edI_index(n_tasks)
double precision, intent(in) :: breve_delta_m(N_states, N_det, 2), edI_task(n_tasks)
integer, intent(in) :: task_id, n_tasks
integer :: rc, i, j, k
rc = f77_zmq_send( zmq_socket_push, n_tasks, 4, ZMQ_SNDMORE)
if(rc /= 4) stop "push1"
N_buf = N_bufi
!N_buf = (/0,1,0/)
rc = f77_zmq_send( zmq_socket_push, N_buf, 4*3, ZMQ_SNDMORE)
if(rc /= 4*3) stop "push5"
rc = f77_zmq_send( zmq_socket_push, task_id, 4, ZMQ_SNDMORE)
if(rc /= 4) stop "push2"
if(N_buf(1) > N_dress_int_buffer) stop "run_dress_slave N_buf bad size?"
if(N_buf(2) > N_dress_double_buffer) stop "run_dress_slave N_buf bad size?"
if(N_buf(3) > N_dress_det_buffer) stop "run_dress_slave N_buf bad size?"
rc = f77_zmq_send( zmq_socket_push, m_task, 4, ZMQ_SNDMORE)
if(rc /= 4) stop "push3"
if(N_buf(1) > 0) then
rc = f77_zmq_send( zmq_socket_push, int_buf, 4*N_buf(1), ZMQ_SNDMORE)
if(rc /= 4*N_buf(1)) stop "push6"
end if
if(N_buf(2) > 0) then
rc = f77_zmq_send( zmq_socket_push, double_buf, 8*N_buf(2), ZMQ_SNDMORE)
if(rc /= 8*N_buf(2)) stop "push8"
end if
rc = f77_zmq_send( zmq_socket_push, f, 4, ZMQ_SNDMORE)
if(rc /= 4) stop "push4"
if(N_buf(3) > 0) then
rc = f77_zmq_send( zmq_socket_push, det_buf, 2*N_int*bit_kind*N_buf(3), ZMQ_SNDMORE)
if(rc /= 2*N_int*bit_kind*N_buf(3)) stop "push10"
end if
rc = f77_zmq_send( zmq_socket_push, edI_task, 8*n_tasks, ZMQ_SNDMORE)
if(rc /= 8*n_tasks) stop "push5"
rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0)
if(rc /= 4) stop "push11"
end if
rc = f77_zmq_send( zmq_socket_push, edI_index, 4*n_tasks, ZMQ_SNDMORE)
if(rc /= 4*n_tasks) stop "push6"
! Activate is zmq_socket_push is a REQ
rc = f77_zmq_send( zmq_socket_push, breve_delta_m, 8*N_det*N_states*2, 0)
if(rc /= 8*N_det*N_states*2) stop "push6"
! Activate is zmq_socket_pull is a REP
IRP_IF ZMQ_PUSH
IRP_ELSE
character*(2) :: ok
rc = f77_zmq_recv( zmq_socket_push, ok, 2, 0)
IRP_ENDIF
end subroutine
BEGIN_PROVIDER [ real(4), real4buf, (N_states, N_det, 2) ]
END_PROVIDER
subroutine pull_dress_results(zmq_socket_pull, ind, cur_cp, delta_loc, int_buf, double_buf, det_buf, N_buf, task_id, contrib)
subroutine pull_dress_results(zmq_socket_pull, m_task, f, edI_task, edI_index, breve_delta_m, task_id, n_tasks)
use f77_zmq
implicit none
integer, parameter :: sendt = 4
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
integer, intent(out) :: cur_cp
double precision, intent(inout) :: delta_loc(N_states, N_det, 2)
double precision, intent(out) :: double_buf(*), contrib(N_states)
integer, intent(out) :: int_buf(*)
integer(bit_kind), intent(out) :: det_buf(N_int, 2, *)
integer, intent(out) :: ind
integer, intent(out) :: task_id
integer, intent(out) :: m_task, f, edI_index(N_det_generators)
double precision, intent(out) :: breve_delta_m(N_states, N_det, 2), edI_task(N_det_generators)
integer, intent(out) :: task_id, n_tasks
integer :: rc, i, j, k
integer, intent(out) :: N_buf(3)
rc = f77_zmq_recv( zmq_socket_pull, ind, 4, 0)
if(rc /= 4) stop "pulla"
rc = f77_zmq_recv( zmq_socket_pull, cur_cp, 4, 0)
if(rc /= 4) stop "pulla"
if(cur_cp /= -1) then
rc = f77_zmq_recv( zmq_socket_pull, n_tasks, 4, 0)
if(rc /= 4) stop "pullc"
rc = f77_zmq_recv( zmq_socket_pull, real4buf(1,1,1), N_states*sendt*N_det, 0)
if(rc /= sendt*N_states*N_det) stop "pullc"
rc = f77_zmq_recv( zmq_socket_pull, real4buf(1,1,2), N_states*sendt*N_det, 0)
if(rc /= sendt*N_states*N_det) stop "pulld"
do i=1,2
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(j,k)
do j=1,N_det
do k=1,N_states
delta_loc(k,j,i) = real(real4buf(k,j,i), 8)
end do
end do
end do
else
rc = f77_zmq_recv( zmq_socket_pull, contrib, 8*N_states, 0)
if(rc /= 8*N_states) stop "pullc"
rc = f77_zmq_recv( zmq_socket_pull, N_buf, 4*3, 0)
if(rc /= 4*3) stop "pull"
if(N_buf(1) > N_dress_int_buffer) stop "run_dress_slave N_buf bad size?"
if(N_buf(2) > N_dress_double_buffer) stop "run_dress_slave N_buf bad size?"
if(N_buf(3) > N_dress_det_buffer) stop "run_dress_slave N_buf bad size?"
if(N_buf(1) > 0) then
rc = f77_zmq_recv( zmq_socket_pull, int_buf, 4*N_buf(1), 0)
if(rc /= 4*N_buf(1)) stop "pull1"
end if
if(N_buf(2) > 0) then
rc = f77_zmq_recv( zmq_socket_pull, double_buf, 8*N_buf(2), 0)
if(rc /= 8*N_buf(2)) stop "pull2"
end if
if(N_buf(3) > 0) then
rc = f77_zmq_recv( zmq_socket_pull, det_buf, 2*N_int*bit_kind*N_buf(3), 0)
if(rc /= 2*N_int*bit_kind*N_buf(3)) stop "pull3"
end if
rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)
if(rc /= 4) stop "pull4"
end if
rc = f77_zmq_recv( zmq_socket_pull, m_task, 4, 0)
if(rc /= 4) stop "pullc"
rc = f77_zmq_recv( zmq_socket_pull, f, 4, 0)
if(rc /= 4) stop "pullc"
rc = f77_zmq_recv( zmq_socket_pull, edI_task, 8*n_tasks, 0)
if(rc /= 8*n_tasks) stop "pullc"
rc = f77_zmq_recv( zmq_socket_pull, edI_index, 4*n_tasks, 0)
if(rc /= 4*n_tasks) stop "pullc"
rc = f77_zmq_recv( zmq_socket_pull, breve_delta_m, 8*N_det*N_states*2, 0)
if(rc /= 8*N_det*N_states*2) stop "pullc"
! Activate is zmq_socket_pull is a REP
IRP_IF ZMQ_PUSH
IRP_ELSE

View File

@ -1 +1 @@
dress_zmq DavidsonDressed Selectors_full Generators_CAS
dress_zmq DavidsonDressed Selectors_full Generators_full

View File

@ -294,9 +294,8 @@ subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minili
haa = diag_H_mat_elem_fock(psi_det_generators(1,1,i_gen),alpha,fock_diag_tmp_(1,1,iproc),N_int)
call dress_with_alpha_(Nstates, Ndet, Nint, delta_ij_loc, minilist, det_minilist, n_minilist, alpha, haa, contrib, c_alpha, iproc)
slave_sum_alpha2(:,iproc) += c_alpha(:)**2
if(contrib < sb(iproc)%mini) then
call add_to_selection_buffer(sb(iproc), alpha, contrib)